[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate

C17H15F2NO5 — CID 2592169

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1OC
InChIInChI=1S/C17H15F2NO5/c1-23-13-7-6-10(8-14(13)24-2)17(22)25-9-15(21)20-16-11(18)4-3-5-12(16)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyPQUHNIPSUYIWPK-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.78
Rot. Bonds6

About [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 2592169) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID2592169
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1OC
InChIInChI=1S/C17H15F2NO5/c1-23-13-7-6-10(8-14(13)24-2)17(22)25-9-15(21)20-16-11(18)4-3-5-12(16)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyPQUHNIPSUYIWPK-UHFFFAOYSA-N
XLogP2.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2396240
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556805
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628769
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
N-(2,6-difluorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 970586
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149612
[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 724451
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501137
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 2592169) is [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1OC.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is PQUHNIPSUYIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-23-13-7-6-10(8-14(13)24-2)17(22)25-9-15(21)20-16-11(18)4-3-5-12(16)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 351.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2592169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).